Periodic structural models and radial distribution functions of SiO/sub x/: x = 0. to 2

Conference · Tue Jan 01 04:00:00 EST 1980

OSTI ID:5242835

Ching, W. Y.

A series of random network structural models with periodic boundary conditions for SiO/sub x/ for x range from 0. (pure amorphous Si) to 2. (pure vitreous silica) within the context of microscopic random bond mixing model have been constructed. A Keating type of potential is used in the computer relaxation process. These cubic models which have 54 Si atoms and variable number of O atoms have no internal voids or dangling bonds. Each O atom binds to two Si atoms in a non-linear bridging position while each Si atom binds to four other atoms (Si or O) in a tetrahedral configuration. The densities, radial distribution functions (RDF) and partial RDF are studied as a function of x and are compared with available x-ray scattering data. It is found that for cases of x not equal to 0. or 2., the Si-Si bond lengths tend to be larger and Si-O bond lengths tend to be shorter than their respective crystalline bond lengths. Utilization of these structural models in the electronic and vibrational calculations is also discussed.

• Research Organization: Missouri Univ., Kansas City (USA). Dept. of Physics
• DOE Contract Number: AC02-79ER10462
• OSTI ID: 5242835
• Report Number(s): CONF-800647-4
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
CHALCOGENIDES
CRYSTAL STRUCTURE
ELEMENTS
MATHEMATICAL MODELS
OXIDES
OXYGEN COMPOUNDS
SEMIMETALS
SILICON
SILICON COMPOUNDS
SILICON OXIDES